smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](C(OC)=O)N
|
85E96A12D00DD94A_E94ABFF84487CBC6_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(N)C2=CC=NC=C2
|
1C4C1BEA1C0AB377_3E806F0E9BE36A78_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2C[C@@H](C)NCC2
|
65A6C602BF3FC172_F1C389488E535343_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCO[C@H]2C3=C[N](C)N=C3
|
CC22DFCF875BA322_89AFB0B2CFF903C4_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2NC3=C(OC2)C=CC(=C3)F
|
7D50AC202D3FE293_25E440A416DD58E2_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=N[NH]2
|
0C1D1DB85552BF5A_18EECB7BF0D02CD8_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=NC3=C(C=C2)C=CC=C3
|
63A78EAC1255DA8D_78913EF4B0BD8A61_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=CC=N2
|
FFE8A0B630523010_DF92F69C8CC41A7C_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(C=CC(=C2)C(OC)=O)[NH]3
|
3D0E7A43CD9766AA_C8BD040C64DBD750_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=C2)N)Br
|
35B2C3195B4EB6D5_109B3E4161564DD8_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCCO[C@H]2C3=CC=N[N]3CC
|
30E970B03977DBEA_90DDE579936AE565_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(NC)C2=C(C(=CC=C2)Cl)Cl
|
C45E5E11EB9C5669_1F3504EE6C34F4FA_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=CCC
|
9E2522BBC4B13A4B_952C8F254912CB37_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=N[N](C(C)(C)C)N=N2
|
6D0F52B5A202840B_6F53912DC56258B1_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](C2=CC=CC(=C2)OC)N
|
084590CDA1C62815_1FF7BDE2C8B802B3_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C(F)(F)F
|
C322DDE58F87BC36_AAB351E4926C0A24_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2COCCN2
|
DA438D88149E53D4_0F2554A976CC2315_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)N2CCOCC2
|
9427B03D05718F28_32B647850ADE4EA4_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCN(C2=C[N](C)N=C2)C3
|
40F6842D12DC1CED_20BB6419AB8B6B5A_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](CC(C)C)N
|
20B0368179EC8908_F61C8ACD9DA7CA93_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=C(CC)C
|
3DFF21154A3F05E0_578173DE4664AC36_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)N
|
C33B0944C551CE87_3995640DF2E5C2EE_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=CC=CC=C2
|
20A54913E43BD40E_5085CC35C9D92AE4_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)OC3CCOC3
|
EFD01A25EC68EBDE_3F6A142A9A0A59B5_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(OC(COC)C)C=C2
|
DB055956430CAD99_7D1F1F07F39E9FDA_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(C)O2
|
1DB63C26031E4A3B_92996DA564317CEC_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(SC=C2)Cl
|
E2A1B1C1C6547BAF_B84597C2AFB9711F_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C)C=CC=C2C
|
2D934F4F80DC6369_00742F0217B58312_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCOCCCN
|
63B0015C996F65E9_9F0091049B7C078B_6031_DP
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CNCC2OCC
|
776B30D35E4BCD3D_2358EC5181ABDEC7_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)(CC)C(F)(F)F
|
59C1073970822BAA_7BDE55FBE47847AE_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCC2=NN=N[N]2CC3
|
BCCD407D2D5868AD_D18C610E1A58B2F1_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=[N+](C)C=CC=C2
|
D82FF98A8B2C58FA_6F11748C932DDAE3_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC2=C(C=NC=C2)S3
|
BD163C01CE6D1859_15796038C0C86107_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)(C)C=C
|
6BECE401BA841C03_23B4FF7C81F30DD5_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(N)CCOCC2
|
5CE371D23C9CF3E7_C026E5C2DEB07DFF_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C[S](C)(=O)=O)(CN)CCl
|
F385C248D5F73EED_4EDB779AE5CDE851_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)CF
|
4FFCFDD59FD37D66_40B845DA06DC1EB7_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCOCC=C
|
6D695F170F127BC2_DA1E54C7DFE8CD70_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(N=C2)C3=CC=CC=C3
|
F074E9E899E66850_BBAA087DC7C80155_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(F)(F)Br
|
B4C9FC690A8DB851_62C2DC4C94CA5CB1_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC#CC2=NC=C(C=C2)Br
|
1834C1D8C27E621A_C967A2437504A21C_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3C[C@@H]2C[C@@H]2C3
|
E63D36E62F220B97_83FD9E49C75BEFB8_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@H]2C3=CC=C(C=C3)F
|
EE16A425716A720F_874DE9E872249E20_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(OC)C2CCC2
|
0145DA5F4FC844F7_534A090836C17B21_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](C)N
|
FCD697959D05E218_10E9894CE0534D98_6031_DP
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCCSCC2=NC=CC=C2
|
8066D20DC2D7CFD1_125342B773185F3E_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCSCC2=NC=C[N]2C
|
BDEA9216D9DD1CE4_ADB2217D4E8CEEFD_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCCO[C@H]2C3=C[N](CC)N=C3
|
1CDEDAF1F9167686_A4CEAC445335A54B_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCOCC=C
|
CE159C0588A6D7A8_BDF803870C91A7DB_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN)COCCN2CC3=CC=CC=C3
|
4D072299B75ADB3C_FCE7CE05F59515C7_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](CC(C)C)N
|
AE4DCDDF6D2A039A_6F7C83702035576B_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)C2=CC3=C(C=C2)CCCC3
|
D5F546553DDDEA70_9BDD7561BF551B75_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN)COCCN2
|
74DE887A62B111ED_C1D60DECBD56A966_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C(CNCC2)C3=CC=CC=C3
|
4FEEDD6378FF11F6_547ADB343CBE669F_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCOCCOCCOC
|
84735382D1A232B9_B57A290E613D34CB_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2CC2
|
AE1E451A4BC40C31_94901ADB2AF6202C_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C(=NS2)OC)Br
|
FFF8D09A7BEADEFE_FE574DCF5AC9DAC6_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN2C(C)(C)C
|
567142C8D3A0CAE1_4AFB08273F2C59AA_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=CC(=C2F)OC
|
39ED5CE4DF1BD026_4E91D2B82E36301D_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(OC)C2CCCCC2
|
2D1757BDF28B8ECA_05A974C6EB5DF96F_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(OC)C2CCCC2
|
4E6DC45EC9A53122_5126D8F0220D29A7_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=C(C=C(C=C2)F)F
|
F6B9375D3AB32ADF_1268BDF16311C03E_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[NH]C(=N2)CC3=CC=CC=C3
|
D0A0EA05877E9AC2_7D910D59A16767C0_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2=CC=C(OCC)C=C2)N
|
EC38D1D3CDDD3893_D2A66C68748562A8_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=NC(=CN=C2)F
|
8E6023393A593379_5AAFB142C9170D81_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)C2=CC3=C(C=C2)CCCC3
|
CDA7EE62D33CCA61_63743D6539FD9708_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCC3=C2C=CC=C3
|
F7034B9300BD3834_31CD439671592DB5_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC3=C(C=C2)OC(C)C3
|
CD262D5BE9BB4738_92524CF03541E0EE_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(C(C)(C)C)N=C2
|
FF161E83E53F32C9_02534FB7C3764D1D_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C(C=C2COB(C2=C3)O)F
|
493E30D78357D207_79DA658366C54470_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=NN=C(COC)O2
|
B1C82B662E2C941D_57A103C0653CA5DE_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC=CCC
|
3BFAD3117DE4AEDA_D054F504022D0907_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=CC=C(C=C2)[N](=O)=O
|
9A8784BE17F9162D_45F46F0552F3060E_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(OCC(C)C)C=C2
|
399FAB9031BE0CDE_8759F28AC6AF900F_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=C(C=C2)C#N
|
0753CF896D35E6F7_DEE2B366C32C6DBA_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC3(CN2)CC3
|
325434414309F5C7_D7457C9A2A968FD1_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[NH]C=N2
|
37024F53AA623312_5B1F7C81FC3ED6CB_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CNCC[C@@H]2C3=CC=CC=C3
|
E387F2D3F9A910A4_D59BE39C3C6F5D13_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(CC)(F)F)(C)C
|
9F0B2AF719184861_4139ABC4B4BDF4BB_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2=CN=C[N]2C)N
|
6EBE4D75F8EE0B47_92D5363D5350267D_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC#CC2=CC(=CC=C2)Cl
|
AA52E856C817260C_923DF7B4849CE5A7_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=CS2)Cl
|
6B271750CC95C002_8058723F28313167_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(N)C2
|
C57C694AF2500E68_FADEA33F2EDE600B_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCCN2CCOC
|
2EF3FF3C405BC423_2E4FE906202B5830_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCO[C@H]2C3=NC=C[N]3C
|
86411BDA746B0BE0_8FAC04F42E09BB86_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCCO[C@H]2C3=NC=C[N]3C
|
FFC4DED570CC8AC1_7B8547C1783D1231_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=CS2
|
099B60B334A8C495_A068891BA7E259F7_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)C
|
7277ADAED2DC4A1C_C954338059B0A728_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC(C)(CCC2)C)N
|
72F248A84C3D8B79_55AC43131F48D608_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](N)C2=CC=CC=C2
|
148A68A64B33C892_80BDB700EADECA98_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NC=C2)C
|
FA2CA2A9191F63A7_0CC88F3C8309C9A1_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2(CN)CCC(F)(F)CC2
|
91471E171AC68EAF_1CD8AF10EEAFD684_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=N[N]2C3=C(C=CC=C3)Cl
|
B471D7CD13357165_018770EB52FFCB6E_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CC3=C(CC2)C=C(C=C3)Br
|
FCA9C1D0FE782AEB_0C1644B696CC786C_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(C(OC)=O)C=N2
|
25CAFF94A6AB1304_7A4B7A2900EAEBCB_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)C(C)C
|
9E8BF0FE5C591706_6284B1E11ED7CD4A_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCCOCCOC
|
FCB39EE5BE22C060_F0F12D4CBB41C526_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(CC)S2
|
92A1469BE7E43596_EA04BFE2D6A65B6F_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCN(CC2)C3=C(C=C(C=N3)C(F)(F)F)Cl
|
F8CFB55F11038245_EF5A1F8F919C7209_6031_UN
| 32 |
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